2-(bromomethyl)-9-chloro-7-(2-fluorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine

C18H13BrClFN4 — CID 21431437

IUPAC2-(bromomethyl)-9-chloro-7-(2-fluorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine
SMILESFc1ccccc1C1=NCC2=NN=C(CBr)CN2c2ccc(Cl)cc21
InChIInChI=1S/C18H13BrClFN4/c19-8-12-10-25-16-6-5-11(20)7-14(16)18(22-9-17(25)24-23-12)13-3-1-2-4-15(13)21/h1-7H,8-10H2
InChIKeyPOPULLWYWWYMNI-UHFFFAOYSA-N
MW419.69 g/mol
LogP4.30
Rot. Bonds2

About 2-(bromomethyl)-9-chloro-7-(2-fluorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine

2-(bromomethyl)-9-chloro-7-(2-fluorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine (PubChem CID 21431437) has the molecular formula C18H13BrClFN4 and a molecular weight of 419.69 g/mol. Its IUPAC name is 2-(bromomethyl)-9-chloro-7-(2-fluorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name2-(bromomethyl)-9-chloro-7-(2-fluorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine
PubChem CID21431437
Molecular FormulaC18H13BrClFN4
Molecular Weight419.69 g/mol
Exact Mass418.00
IUPAC Name2-(bromomethyl)-9-chloro-7-(2-fluorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine
SMILESFc1ccccc1C1=NCC2=NN=C(CBr)CN2c2ccc(Cl)cc21
InChIInChI=1S/C18H13BrClFN4/c19-8-12-10-25-16-6-5-11(20)7-14(16)18(22-9-17(25)24-23-12)13-3-1-2-4-15(13)21/h1-7H,8-10H2
InChIKeyPOPULLWYWWYMNI-UHFFFAOYSA-N
XLogP4.30
TPSA40.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.69
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-9-chloro-7-(2-fluorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine?
The IUPAC name of 2-(bromomethyl)-9-chloro-7-(2-fluorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine (CID 21431437) is 2-(bromomethyl)-9-chloro-7-(2-fluorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 2-(bromomethyl)-9-chloro-7-(2-fluorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 2-(bromomethyl)-9-chloro-7-(2-fluorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine is Fc1ccccc1C1=NCC2=NN=C(CBr)CN2c2ccc(Cl)cc21.
What is the InChIKey of 2-(bromomethyl)-9-chloro-7-(2-fluorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine?
The InChIKey is POPULLWYWWYMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClFN4/c19-8-12-10-25-16-6-5-11(20)7-14(16)18(22-9-17(25)24-23-12)13-3-1-2-4-15(13)21/h1-7H,8-10H2.
What are the key properties of 2-(bromomethyl)-9-chloro-7-(2-fluorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine?
2-(bromomethyl)-9-chloro-7-(2-fluorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine has a molecular weight of 419.69 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-9-chloro-7-(2-fluorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 21431437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).